[Wien] Bus error

Hello, I compiled Wien2k with the Intel Composer XE 2011 compilers with no errors. When I run the TiC example, I get the following error during the scf cycle. on wien-server with PID 27464 using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN start (Wed Oct 26 09:44:14 PDT 201

[Wien] lapw1 divide by zero error

Hello, I am getting a divide by zero error in the lapw1 routines. I compiled with the ifort 10 and mkl 9 compilers. To compile completely with no errors, I had to make the following changes n SRC_lapw1/hamilt.F program below for me using an older compiler. ! in case of older mk/vml you may

[Wien] lapw1 divide by zero error

I tried removing the "-DINTEL_VML" and it now the scf cycle works just fine. Should I leave it like this, or should I re-compile the whole thing without "-DINTEL_VML". Or should I do something different. Thanks, Jason Quoting Laurence Marks : > The changes you made "should" not matter, si

[Wien] lapw1 divide by zero error

I did try to force the ifort svml library and the same error remains. The installation is exactly like I did a year ago and it worked. The only difference is this installation is on the new Ubuntu 11.10 and the old one was on Debian Squeeze. I decided to leave out the svml library, since

[Wien] lapw1 -c error

Hello, I maintain our Wien2k computer and a student sent me this error. I am unable to pinpoint this error. Thanks for your help, Jason Vielma Quoting Robert Kykyneshi : Jason, There seems to be a problem stil

[Wien] Wien2k 10 with Gnuplot 4.4.0

I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will give the following error in the xterm: set data style lines ^ ":dos2", line 2: Unrecognized option. See 'help set'. This can be fixed by going into th

[Wien] ZnO calculation failed in lapw1

I am running Wien2K 10 on a Debian system, with the Intel 10 compilers and mkl 9 library. I am trying to do a simple SCF calculation with ZnO. On the second run of the SCF I get this in the STDOUT. * hup: Command no

[Wien] ZnO calculation failed in lapw1

I figured out the error. In the fourth line of my ZnO.struct file read 6.127815 6.127815 9.816749 90.00 90.00120.00 and I changed it to 6.127815 6.127815 9.816749 90.00 90.00 120.00 Jason Vielma Quoting vielmaj at onid.orst.edu: > > I am running Wien2K 10 on a Deb

[Wien] Wien2k compilation with gfortran compiler

I had the same problem while trying to compile with the gfortran compiler on Ubuntu 10.04, 10.10, and Debian Lenny. When I compile it, I do not get in errors, but I do get warnings like this: --- Warning: Deleted feature:

[Wien] cif2struct error message

I have a problem trying to convert a cif file to a struct file. Here is the contents of my cif file. CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method'

[Wien] cif2struct error message

Thanks for some hints. I change the cif file to the following below and it works not. --- CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method'Crystallographic

[Wien] Ifort 12 dosplot

Here is the bug report message I sent to the mailing list: Jason - I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will give the followin

[Wien] lapw1 problem with PbTiO3

I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle. I get this error. # forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1 Image

[Wien] lapw1 problem with PbTiO3

I am using the 2010 version of Wien2k. The PT.in1 and PT.in1_st are different. The PT.in1 is only printing the first line. I went back and used the setrmt (3%) and I still have the same problem. I installed with the Intel Fortran Compiler 10 and MKL Libraries 9. Also I made the following

[Wien] lapw1 problem with PbTiO3

I have been able to many other simulations. The Wien2k I downloaded was the most recent version as of January this year. Has then been any upgrades since then? Jason Quoting Peter Blaha : > Have you been able to run any other example successfully ? > > The problem is most likely not in the

[Wien] lapw1 problem with PbTiO3

I changed the x_lapw script to the one mentioned in the following forum title "severe bug in x_lapw". The PbTiO3 calculations work now. Thanks, Jason Quoting Peter Blaha : > Have you been able to run any other example successfully ? > > The problem is most likely not in the compilation, but